Jacob A. Kelber1, Katherine M. Van Heuvelen1 1. Harvey Mudd College, Department of Chemistry Possible carcinogens PCE and TCE were commonly used industrial chemicals that have made their way into water supplies, and these chemicals are challenging to remove. It has been shown that coenzymes in biological systems such as nickel-containing Cofactor F430 and iron-containing hematin can carry out reductive dehalogenation. Bio-inspired synthetic molecules have also been shown to carry out reductive dehalogenation. It is therefore hypothesized that [FeII(cyclam)(BH4)]+ (cyclam = 1,4,8,11-tetraazacyclotetradecane) can dechlorinate PCE and TCE. To determine if this novel complex can form and react with PCE and TCE, computations were performed using Gaussian 09 software. Preliminary energy-minimum optimization calculations considered a variety of oxidation and spin states, and it was determined that a stable [FeII(cyclam)(BH4)]+ structure could form. Then, a [FeII(cyclam)(BH4)+-PCE]‡ transition state was located via a Berny optimization. A subsequent intrinsic reaction coordinate calculation yielded a chemically reasonable activation energy of 30.2 kcal/mol.

Computational investigations of dechlorination of perchloroethylene and trichloroethylene via an iron (II) cyclam borohydride complex

ACS Spring Meeting 2021

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